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MMsINC code: MMs01749352

Type: Neutral
Formula: C₁₄H₁₁N₅O

SMILES:

O=C(N\N=C\c1cccnc1)c1cc2[nH]cnc2cc1

InChI:

InChI=1/C14H11N5O/c20-14(19-18-8-10-2-1-5-15-7-10)11-3-4-12-13(6-11)17-9-16-12/h1-9H,(H,16,17)(H,19,20)/b18-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7604 kcal/mol

Physical Properties
Molecular Weight: 265.276 g/mol	logS: -2.69971	SlogP: 1.7218	Reactive groups: 0

Topological Properties
Globularity: 2.67602e-07	Sterimol/B1: 2.09771	Sterimol/B2: 2.10329	Sterimol/B3: 3.77123
Sterimol/B4: 4.08052	Sterimol/L: 18.2262

Surface and Volume Properties
Accessible surface: 497.278	Positive charged surface: 331.63	Negative charged surface: 165.647	Volume: 246.5
Hydrophobic surface: 353.434	Hydrophilic surface: 143.844

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01749353
IBS-ZINC00535678